2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole

C22H42N2S5 — CID 22145197

IUPAC2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
SMILESCCCCCCCC(C)(C)SSc1nnc(SSC(C)(C)CCCCCCC)s1
InChIInChI=1S/C22H42N2S5/c1-7-9-11-13-15-17-21(3,4)28-26-19-23-24-20(25-19)27-29-22(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3
InChIKeyAHWWPDKYKKQMOX-UHFFFAOYSA-N
MW494.93 g/mol
LogP10.30
Rot. Bonds18

About 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole

2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole (PubChem CID 22145197) has the molecular formula C22H42N2S5 and a molecular weight of 494.93 g/mol. Its IUPAC name is 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
PubChem CID22145197
Molecular FormulaC22H42N2S5
Molecular Weight494.93 g/mol
Exact Mass494.20
IUPAC Name2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
SMILESCCCCCCCC(C)(C)SSc1nnc(SSC(C)(C)CCCCCCC)s1
InChIInChI=1S/C22H42N2S5/c1-7-9-11-13-15-17-21(3,4)28-26-19-23-24-20(25-19)27-29-22(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3
InChIKeyAHWWPDKYKKQMOX-UHFFFAOYSA-N
XLogP10.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-methyloctan-2-yldisulfanyl)-3H-1,2,4-thiadiazole
CID 87836008
2-methyl-2-methylsulfanyltetradecane
CID 91802493
2-dodecyl-5-(trisulfanyl)-1,3,4-thiadiazole
CID 88603492
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
nonane-1,1,1-triamine
CID 18954154
3-tert-butyl-3-(3-tert-butyl-2,2-dimethyldodecan-3-yl)sulfanyl-2,2-dimethyldodecane
CID 141216735
2-(butan-2-yldisulfanyl)-2-methylheptane
CID 118070753
7-methylhexadecan-7-ylsilane
CID 173411878
CID 173478650
CID 173478650
10-methyltricosane-10-diazonium
CID 151580094
16,16,21,21-tetramethylhexatriacontane
CID 174880889

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole (CID 22145197) is 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole is CCCCCCCC(C)(C)SSc1nnc(SSC(C)(C)CCCCCCC)s1.
What is the InChIKey of 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole?
The InChIKey is AHWWPDKYKKQMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2S5/c1-7-9-11-13-15-17-21(3,4)28-26-19-23-24-20(25-19)27-29-22(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3.
What are the key properties of 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole?
2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole has a molecular weight of 494.93 g/mol, XLogP of 10.30, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 22145197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).